GENERAL INFO

Title: Formetanate_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383386
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15N3O2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C15 1.356826
O1 C7 1.386566
O2 C15 1.215104
N3 C13 1.444611
N3 C14 1.445739
N3 C12 1.337522
N4 C12 1.286644
N4 C6 1.385218
N5 H28 1.007569
N5 C16 1.444410
N5 C15 1.332460
C6 C9 1.400962
C6 C8 1.399812
C7 C8 1.384099
C7 C10 1.382269
C8 H17 1.083908
C9 H18 1.082386
C9 C11 1.383317
C10 H19 1.081900
C10 C11 1.390617
C11 H20 1.082176
C12 H21 1.091979
C13 H22 1.087561
C13 H23 1.094356
C13 H24 1.089528
C14 H26 1.088027
C14 H25 1.092735
C14 H27 1.089913
C16 H31 1.089641
C16 H29 1.090846
C16 H30 1.086172

Solvation input

CPCM Dielectric -0.04100310Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -743.00843577 Eh
Nuclear Repulsion 1056.37195185 Eh
Electronic Energy -1799.38038763 Eh
One Electron Energy -3107.16790178 Eh
Two Electron Energy 1307.78751415 Eh
Potential Energy -1482.79577311 Eh
Kinetic Energy 739.78733734 Eh
Virial Ratio 2.00435409
Dispersion correction -0.010607604 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.31812 7.56849 0.25037
y -11.52324 9.55170 -1.97154
z 0.39342 -1.39827 -1.00485
μ [Debye] 5.66050

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -743.00843577 Eh
Final Single Point Energy -743.01904338
CPCM Dielectric -0.0410031 Eh
Nuclear Repulsion 1056.37195185 Eh
Dispersion correction -0.010607604 Eh

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